Chlorine in PDB 7lzk: Dhp B in Complex with 2,4-Dichlorophenol Substrate

The structure of Dhp B in Complex with 2,4-Dichlorophenol Substrate, PDB code: 7lzk was solved by L.M.Carey, R.A.Ghiladi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.93 / 1.49
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	57.015, 66.211, 69.969, 90, 90, 90
R / Rfree (%)	14.3 / 18.7

The structure of Dhp B in Complex with 2,4-Dichlorophenol Substrate also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the Dhp B in Complex with 2,4-Dichlorophenol Substrate (pdb code 7lzk). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Dhp B in Complex with 2,4-Dichlorophenol Substrate, PDB code: 7lzk:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Dhp B in Complex with 2,4-Dichlorophenol Substrate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Dhp B in Complex with 2,4-Dichlorophenol Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:17.0 occ:0.82 CL1 A:5JC202 0.0 17.0 0.8 CAI A:5JC202 1.7 17.0 0.8 CAG A:5JC202 2.7 17.8 0.8 CAF A:5JC202 2.7 16.7 0.8 OAA A:5JC202 2.9 20.2 0.8 O A:HOH306 3.3 19.6 0.3 C2C A:HEM201 3.3 14.8 1.0 C1C A:HEM201 3.5 13.0 1.0 C3C A:HEM201 3.6 15.5 1.0 NC A:HEM201 3.8 13.8 1.0 CE1 A:PHE21 3.8 17.9 1.0 C4C A:HEM201 3.8 14.5 1.0 CMC A:HEM201 3.9 15.9 1.0 CAD A:5JC202 4.0 16.3 0.8 CHC A:HEM201 4.0 12.6 1.0 CAH A:5JC202 4.0 17.2 0.8 CE2 A:PHE24 4.0 15.8 1.0 CD1 A:PHE21 4.1 17.0 1.0 CD2 A:LEU100 4.1 15.0 1.0 CZ A:PHE35 4.2 25.9 1.0 CD2 A:PHE24 4.3 15.4 1.0 CAC A:HEM201 4.4 17.9 1.0 CBC A:HEM201 4.5 20.1 1.0 CAE A:5JC202 4.5 16.9 0.8 CD1 A:LEU100 4.6 15.5 1.0 CHD A:HEM201 4.7 16.2 1.0 C4B A:HEM201 4.7 14.0 1.0 CG1 A:VAL59 4.7 14.2 1.0 CZ A:PHE21 4.8 18.5 1.0 CG A:LEU100 4.8 13.7 1.0 CZ A:PHE24 4.9 15.1 1.0 CE2 A:PHE35 5.0 25.0 1.0

Chlorine binding site 2 out of 4 in the Dhp B in Complex with 2,4-Dichlorophenol Substrate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Dhp B in Complex with 2,4-Dichlorophenol Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:19.5 occ:0.82 CL2 A:5JC202 0.0 19.5 0.8 CAH A:5JC202 1.7 17.2 0.8 CAF A:5JC202 2.7 16.7 0.8 CAE A:5JC202 2.7 16.9 0.8 SD A:MET63 3.7 12.2 0.3 CD1 A:PHE60 3.9 18.4 1.0 CAI A:5JC202 4.0 17.0 0.8 N A:PHE21 4.0 11.6 1.0 CAD A:5JC202 4.0 16.3 0.8 O A:ALA17 4.0 15.8 1.0 CB A:PHE21 4.1 12.9 1.0 CG2 A:ILE20 4.1 14.5 1.0 CA A:PHE21 4.2 12.1 1.0 CE A:MET63 4.4 12.8 0.3 CE A:MET63 4.4 17.4 0.7 CB A:ILE20 4.5 13.1 1.0 CAG A:5JC202 4.5 17.8 0.8 CD1 A:LEU100 4.5 15.5 1.0 CE1 A:PHE60 4.5 20.5 1.0 C A:ILE20 4.6 11.6 1.0 CG1 A:VAL59 4.7 14.2 1.0 CG A:PHE60 4.7 17.7 1.0 CB A:PHE60 4.8 14.3 1.0 CG A:PHE21 4.8 15.3 1.0 CD1 A:PHE21 4.8 17.0 1.0 CG2 A:THR56 4.9 17.6 0.5 C A:ALA17 4.9 14.7 1.0 CA A:ALA17 4.9 13.6 1.0

Chlorine binding site 3 out of 4 in the Dhp B in Complex with 2,4-Dichlorophenol Substrate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Dhp B in Complex with 2,4-Dichlorophenol Substrate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:17.0 occ:0.93 CL1 B:5JC202 0.0 17.0 0.9 CAI B:5JC202 1.7 15.6 0.9 CAG B:5JC202 2.7 14.7 0.9 CAF B:5JC202 2.7 16.0 0.9 OAA B:5JC202 2.9 15.9 0.9 C2C B:HEM201 3.5 16.9 1.0 C1C B:HEM201 3.6 15.9 1.0 C3C B:HEM201 3.7 19.0 1.0 NC B:HEM201 3.9 15.9 1.0 CE1 B:PHE21 3.9 15.2 1.0 CE2 B:PHE24 4.0 15.5 1.0 C4C B:HEM201 4.0 17.5 1.0 CMC B:HEM201 4.0 17.0 1.0 CAD B:5JC202 4.0 13.8 0.9 CAH B:5JC202 4.0 15.4 0.9 CD1 B:PHE21 4.0 14.7 1.0 CHC B:HEM201 4.1 15.5 1.0 CD2 B:LEU100 4.1 14.8 1.0 CD2 B:PHE24 4.2 15.7 1.0 CZ B:PHE35 4.2 19.6 1.0 CD1 B:LEU100 4.4 14.9 1.0 CAC B:HEM201 4.5 21.7 1.0 CAE B:5JC202 4.5 15.3 0.9 CBC B:HEM201 4.7 23.5 1.0 C4B B:HEM201 4.8 14.7 1.0 CG B:LEU100 4.8 13.8 1.0 CHD B:HEM201 4.8 17.2 1.0 CZ B:PHE24 4.9 15.7 1.0 CG1 B:VAL59 4.9 13.4 1.0 CE1 B:PHE35 4.9 20.4 1.0 CE2 B:PHE35 4.9 19.8 1.0

Chlorine binding site 4 out of 4 in the Dhp B in Complex with 2,4-Dichlorophenol Substrate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Dhp B in Complex with 2,4-Dichlorophenol Substrate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl202 b:17.0 occ:0.93 CL2 B:5JC202 0.0 17.0 0.9 CAH B:5JC202 1.7 15.4 0.9 CAF B:5JC202 2.7 16.0 0.9 CAE B:5JC202 2.7 15.3 0.9 CD1 B:PHE60 3.7 14.9 1.0 O B:ALA17 3.9 13.1 1.0 CG2 B:ILE20 4.0 14.7 1.0 CAI B:5JC202 4.0 15.6 0.9 CAD B:5JC202 4.0 13.8 0.9 N B:PHE21 4.1 12.6 1.0 CB B:PHE21 4.3 11.8 1.0 CB B:ILE20 4.3 13.3 1.0 CE1 B:PHE60 4.3 15.6 1.0 CG B:PHE60 4.4 14.3 1.0 CA B:PHE21 4.5 11.3 1.0 CA B:ALA17 4.5 11.6 1.0 CB B:PHE60 4.5 12.8 1.0 CAG B:5JC202 4.5 14.7 0.9 CG1 B:VAL59 4.5 13.4 1.0 CE B:MET63 4.6 20.7 1.0 C B:ALA17 4.6 12.6 1.0 C B:ILE20 4.7 13.3 1.0 CD1 B:LEU100 4.8 14.9 1.0 CB B:ALA17 4.9 12.7 1.0 CA B:PHE60 4.9 11.9 1.0

L.M.Carey, R.A.Ghiladi. Mechanistic and Structural Studies of 2,4-Dihalophenol: Bridging the Functional Gap Between Reactivity and Inhibition in Dehaloperoxidase To Be Published.